[(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate

C22H22N2O2S — CID 18833332

IUPAC[(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate
SMILESCc1cc2c(n1-c1ccccc1)CC(C)(C)C/C2=N\OC(=O)c1cccs1
InChIInChI=1S/C22H22N2O2S/c1-15-12-17-18(23-26-21(25)20-10-7-11-27-20)13-22(2,3)14-19(17)24(15)16-8-5-4-6-9-16/h4-12H,13-14H2,1-3H3/b23-18+
InChIKeySXJBHHYOYWBARH-PTGBLXJZSA-N
MW378.50 g/mol
LogP5.38
Rot. Bonds3

About [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate

[(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate (PubChem CID 18833332) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate
PubChem CID18833332
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name[(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate
SMILESCc1cc2c(n1-c1ccccc1)CC(C)(C)C/C2=N\OC(=O)c1cccs1
InChIInChI=1S/C22H22N2O2S/c1-15-12-17-18(23-26-21(25)20-10-7-11-27-20)13-22(2,3)14-19(17)24(15)16-8-5-4-6-9-16/h4-12H,13-14H2,1-3H3/b23-18+
InChIKeySXJBHHYOYWBARH-PTGBLXJZSA-N
XLogP5.38
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate (CID 18833332) is [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate is Cc1cc2c(n1-c1ccccc1)CC(C)(C)C/C2=N\OC(=O)c1cccs1.
What is the InChIKey of [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate?
The InChIKey is SXJBHHYOYWBARH-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-12-17-18(23-26-21(25)20-10-7-11-27-20)13-22(2,3)14-19(17)24(15)16-8-5-4-6-9-16/h4-12H,13-14H2,1-3H3/b23-18+.
What are the key properties of [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate?
[(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-ylidene)amino] thiophene-2-carboxylate is sourced from PubChem (CID 18833332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).